Institute for Computational Engineering and Sciences
National Science Foundation
US Department of Energy
Welch Foundation
CURRENT RESEARCH INTERESTS:
• Quantum models for functionalized nanostructures
• Simulations of liquids and crystal growth
• “Green” magnetism and dilute magnetic semiconductors
• Defects in oxides
• Materials informatics
• High performance algorithms for the electronic structure problem
RECENT PUBLICATIONS
M. Tiago, J. C. Idrobo, S. Ogut J. Jellinek, and J. R. Chelikowsky: “Electronic and Optical Excitations in Ag_n (n=1-8) Clusters: Comparison of Density Functional and Many-Body Theories,’’ Phys. Rev. B 79, 155419 (2009).
K.H. Khoo and J.R. Chelikowsky: “Theoretical Study of Electron Transport across Carbon Nanotube Junctions Decorated with Au Nanoparticles,” Phys. Rev. B 79, 205422 (2009).
T.-L. Chan, C. Z. Wang, K. M. Ho, and J.R. Chelikowsky: “Efficient first-principles simulation of non-contact atomic force microscopy for structural analysis,” Phys. Rev. Lett. 102, 176101 (2009).
T.-L. Chan, A. T. Zayak, G. M. Dalpian, and J. R. Chelikowsky: “Role of Confinement on Diffusion Barriers in Semiconductor Nanocrystals,” Phys. Rev. Lett. 102, 025901 (2009).
J.R. Chelikowsky, A. T. Zayak, T.-L. Chan, M. L. Tiago, Y. Zhou and Y. Saad: “Algorithms for the Electronic and Vibrational Properties of Nanocrystals,” J. Phys. Cond. Matter 21, 064207 (2009).
H. Kwak, M.L. Tiago, T.-L. Chan, and J.R. Chelikowsky: “The Role of Quantum Confinement and Hyperfine Splitting in Li Doped ZnO Nanocrystals,'” Phys. Rev. B 78, 195324 (2008)
M. M. G. Alemany, L. Tortajada, X. Huang, M.L. Tiago,L.J. Gallego, and J.R. Chelikowsky: “The role of dimensionality and quantum confinement in p-type semiconductor indium phosphide nanomaterials,” Phys. Rev. B 78, 233101 (2008).
H. Kwak, M. L. Tiago and J. R. Chelikowsky: “Quantum Confinement and Strong Coulombic Correlation in ZnO Nanocrystals,” Solid State Commun. 145, 227 (2008).
T.-L. Chan, M. L. Tiago, E. Kaxiras and J.R. Chelikowsky, “Size Limits on Doping Phosphorus into Silicon Nanocrystals,” Nano Letters 8, 596 (2008).
M. Lopez del Puerto, M.L. Tiago, and J.R. Chelikowsky: “Ab initio methods for the optical properties of CdSe clusters,” Phys. Rev. B 77, 045404 (2008).
L. Kong and J.R. Chelikowsky: “Transport properties of transition-metal-encapsulated Si cages,” Phys. Rev. B 77, 073401 (2008).
A.T. Zayak, S. Beckman, M. Tiago, P. Entel, and J.R. Chelikowsky: “Switchable Heusler Clusters,” J. Appl. Phys. 104, 074307 (2008).
M.M.G. Alemany, X. Huang, M. L. Tiago , L.J. Gallego, and J.R. Chelikowsky: “Ab initio calculations for $p$-type doped bulk indium phosphide,” Solid State Commun. 146, 245 (2008).
N. Sai, M.L. Tiago, J.R. Chelikowsky, and F. A. Reboredo: “Optical spectra and exchange-correlation effects in molecular crystals,” Phys. Rev. B 77, 161306 (2008).
A.T. Zayak, P. Entel, and J.R. Chelikowsky: “Minority spin polarization and surface magnetic enhancement in Heusler clusters,” Phys. Rev. B 77, 212401 (2008).
H. Kwak, M.L. Tiago, T.-L. Chan and J.R. Chelikowsky: “Hyperfine splitting of partially ionized Li donors in ZnO nanocrystals,” Chem. Phys. Lett. 454, 337 (2008).
A. Natan, A. Mor, D. Naveh, L. Kronik, M.L. Tiago, S.P. Beckman and J.R. Chelikowsky: “Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems,” Phys. Rev. B 78, 075109 (2008).
J. Han, M. L. Tiago, T.-L. Chan, and J. R. Chelikowsky: “Real-Space First-Principles Method for the Electronic Structure of One Dimensional Periodic Systems,” J. Chem. Phys. 129, 144109 (2008).